N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitrobenzenesulfonamide

C16H12N6O4S — CID 25172479

IUPACN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C16H12N6O4S/c1-11-2-3-14(22(23)24)7-16(11)27(25,26)20-18-9-13-10-19-21-5-4-12(8-17)6-15(13)21/h2-7,9-10,20H,1H3/b18-9+
InChIKeyZIADOUJVFAAIHL-GIJQJNRQSA-N
MW384.38 g/mol
LogP1.74
Rot. Bonds5

About N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitrobenzenesulfonamide

N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 25172479) has the molecular formula C16H12N6O4S and a molecular weight of 384.38 g/mol. Its IUPAC name is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID25172479
Molecular FormulaC16H12N6O4S
Molecular Weight384.38 g/mol
Exact Mass384.06
IUPAC NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C16H12N6O4S/c1-11-2-3-14(22(23)24)7-16(11)27(25,26)20-18-9-13-10-19-21-5-4-12(8-17)6-15(13)21/h2-7,9-10,20H,1H3/b18-9+
InChIKeyZIADOUJVFAAIHL-GIJQJNRQSA-N
XLogP1.74
TPSA142.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitrobenzenesulfonamide (CID 25172479) is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N/N=C/c1cnn2ccc(C#N)cc12.
What is the InChIKey of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is ZIADOUJVFAAIHL-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H12N6O4S/c1-11-2-3-14(22(23)24)7-16(11)27(25,26)20-18-9-13-10-19-21-5-4-12(8-17)6-15(13)21/h2-7,9-10,20H,1H3/b18-9+.
What are the key properties of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitrobenzenesulfonamide?
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 384.38 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 25172479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).